6-Methyl-5-Hepten-2-One (Sulcatone) Details

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Physical and Chemical properties

PUBCHEM ID	9862
CAS Registry Number	0.0
Aroma Threshold	0.0
Molecular Weight (g/mol)	126.196
Molecular Formula	C8H14O
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
IUPAC Name	6-methylhept-5-en-2-one
Canonical SMILES	C/C(C)=CCCC(C)=O
PUBCHEM IUPAC INCHIKEY	UHEPJGULSIKKTP-UHFFFAOYSA-N
Solubility Level	3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA	17.1
BBB Level	1
Absorption Level	0
EXT PPB#Prediction	1
AlogP98	1.933
EXT CYP2D6#Prediction	0

Toxicological Information

Mouse Female FDA	Non-Carcinogen
Mouse Male FDA	Multi-Carcinogen
Rat Female FDA	Single-Carcinogen
Rat Male FDA	Multi-Carcinogen
Ames Prediction	Non-Mutagen
Developmental / Reproductive Toxicity	Toxic
Rat Oral LD50	2.10934 g/kg_body_weight
Ocular Irritancy	None
Hepatotoxic#Prediction	0
Effected Human Genes

Ecological Information

Aerobic Biodegradability Prediction

Degradable

Hazard(s) Identification

Physical hazards	not classified
Health hazards	Moderate
Environmental hazards	not classified

About Table Headings

Compound Biological Activity

Serial No.	Activity Name	Details	References (PubMed)	Other details EPA (U.S)	Clinical Trials (U.S. NIH)
1				110-93-0	6-Methyl-5-Hepten-2-One (Sulcatone)

Plant Variety and Essential oils

Serial No.	Plant Name	Variety Name	Essential Oil	Compound Percentage
1	Lemongrass	Cauvery	Cymbopogon flexuosus Cauvery
2	Lemongrass	Chirharit	Cymbopogon flexuosus Chirharit